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@ARTICLE{Roitzheim:905788,
      author       = {Roitzheim, Christoph and Kuo, Liang-Yin and Sohn, Yoo Jung
                      and Finsterbusch, Martin and Möller, Sören and Sebold,
                      Doris and Valencia, Helen and Meledina, Maria and Mayer,
                      Joachim and Breuer, Uwe and Kaghazchi, Payam and Guillon,
                      Olivier and Fattakhova-Rohlfing, Dina},
      title        = {{B}oron in {N}i-{R}ich {NCM}811 {C}athode {M}aterial:
                      {I}mpact on {A}tomic and {M}icroscale {P}roperties},
      journal      = {ACS applied energy materials},
      volume       = {5},
      number       = {1},
      issn         = {2574-0962},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2022-01011},
      pages        = {524–538},
      year         = {2022},
      abstract     = {Doping of Ni-rich cathode active materials with boron is a
                      promising way to improve their cycling stability and
                      mitigate their degradation, but it is still not understood
                      how this effect is achieved and where the boron is located.
                      To receive deeper insights into the impact of doping on
                      atomic and microscale properties, B-doped
                      Li[Ni0.8Co0.1Mn0.1]O2 (NCM811) cathode materials were
                      synthesized by a hydroxide coprecipitation as a model
                      compound to verify the presence and location of boron in
                      B-doped, Ni-rich NCM, as well as its impact on the
                      microstructure and electrochemical properties, by a combined
                      experimental and theoretical approach. Besides X-ray
                      diffraction and Rietveld refinement, DFT calculation was
                      used to find the preferred site of boron absorption and its
                      effect on the NCM lattice parameters. It is found that boron
                      shows a trigonal planar and tetrahedral coordination to
                      oxygen in the Ni layers, leading to a slight increase in
                      lattice parameter c through an electrostatic interaction
                      with Li ions. Therefore, B-doping of NCM811 affects the
                      crystal structure and cation disorder and leads to a change
                      in primary particle size and shape. To experimentally prove
                      that the observations are caused by boron incorporated into
                      the NCM lattice, we detected, quantified, and localized
                      boron in 2 mol $\%$ B-doped NCM811 by ion beam analysis and
                      TOF-SIMS. It was possible to quantify boron by NRA with a
                      depth resolution of 2 μm. We found a boron enrichment on
                      the agglomerate surface but also, more importantly, a
                      significant high and constant boron concentration in the
                      interior of the primary particles near the surface, which
                      experimentally verifies that boron is incorporated into the
                      NCM811 lattice.},
      cin          = {IEK-1 / ER-C-2 / ZEA-3},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-1-20101013 / I:(DE-Juel1)ER-C-2-20170209 /
                      I:(DE-Juel1)ZEA-3-20090406},
      pnm          = {1221 - Fundamentals and Materials (POF4-122) /
                      Verbundvorhaben SimCaMat: Modellierung und Synthese
                      verbesserter Kathodenmaterialien (03EK3054A) / MEET HiEnD
                      III - Materials and Components to Meet High Energy Density
                      Batteries (13XP0258B)},
      pid          = {G:(DE-HGF)POF4-1221 / G:(BMBF)03EK3054A /
                      G:(BMBF)13XP0258B},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000736860600001},
      doi          = {10.1021/acsaem.1c03000},
      url          = {https://juser.fz-juelich.de/record/905788},
}